Insights for light-driven molecular devices from ab initio multiple spawning excited-state dynamics of organic and biological chromophores
Article Abstract:
The basic process of photoinduced isomerization as a building block for the design of complex, multifunctional molecular devices is discussed. The excited-state dynamics associated with isomerization is described through application of the ab initio multiple spawning (AIMS) method which solves the electronic and nuclear Schrodinger equations simultaneously.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
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Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals
Article Abstract:
The spin-flip (SF) approach to multireference situations such as bond breaking, diradicals, and triradicals is described. It is concluded that the new theory can be viewed as an EOM model, where the excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of alpha and beta electrons.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
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Guided Gaussian wave packets
Article Abstract:
Several semiclassical Gaussian wave packet approaches are discussed with emphasis on the off-center guiding approach. The off-center guiding of Gaussians can handle hard chaos and other highly nonlinear situations.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
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